(Z)-N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzenecarboximidate

C21H18N2O2 — CID 177427763

IUPAC(Z)-N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzenecarboximidate
SMILESCOc1ccc(/C=C/c2cccc[n+]2/N=C(\[O-])c2ccccc2)cc1
InChIInChI=1S/C21H18N2O2/c1-25-20-14-11-17(12-15-20)10-13-19-9-5-6-16-23(19)22-21(24)18-7-3-2-4-8-18/h2-16H,1H3/b13-10+
InChIKeyXGTBUPDHKCBYBW-JLHYYAGUSA-N
MW330.39 g/mol
LogP2.72
Rot. Bonds5

About (Z)-N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzenecarboximidate

(Z)-N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzenecarboximidate (PubChem CID 177427763) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (Z)-N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzenecarboximidate.

Molecular Properties

Compound Name(Z)-N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzenecarboximidate
PubChem CID177427763
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name(Z)-N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzenecarboximidate
SMILESCOc1ccc(/C=C/c2cccc[n+]2/N=C(\[O-])c2ccccc2)cc1
InChIInChI=1S/C21H18N2O2/c1-25-20-14-11-17(12-15-20)10-13-19-9-5-6-16-23(19)22-21(24)18-7-3-2-4-8-18/h2-16H,1H3/b13-10+
InChIKeyXGTBUPDHKCBYBW-JLHYYAGUSA-N
XLogP2.72
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(4-methoxyphenyl)pyridin-1-ium-1-yl]benzenecarboximidate
CID 135069441
N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzamide
CID 177427764
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
4-[2-(4-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide
CID 126960038
1-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156
2-[(E)-2-(4-chlorophenyl)ethenyl]-1-methoxypyridin-1-ium
CID 101219722
2-[(Z)-2-(4-methoxyphenyl)ethenyl]-1-oxidoquinolin-1-ium
CID 18527793
2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium perchlorate
CID 2855578
4-[(E)-2-(4-formylphenyl)-2-(4-methoxyphenyl)-1-phenylethenyl]benzaldehyde
CID 102406735
2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium
CID 10970233
(E)-3-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine oxide
CID 14687590
(4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 43910920

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzenecarboximidate?
The IUPAC name of (Z)-N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzenecarboximidate (CID 177427763) is (Z)-N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzenecarboximidate.
What is the SMILES notation for (Z)-N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzenecarboximidate?
The canonical SMILES for (Z)-N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzenecarboximidate is COc1ccc(/C=C/c2cccc[n+]2/N=C(\[O-])c2ccccc2)cc1.
What is the InChIKey of (Z)-N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzenecarboximidate?
The InChIKey is XGTBUPDHKCBYBW-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-25-20-14-11-17(12-15-20)10-13-19-9-5-6-16-23(19)22-21(24)18-7-3-2-4-8-18/h2-16H,1H3/b13-10+.
What are the key properties of (Z)-N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzenecarboximidate?
(Z)-N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzenecarboximidate has a molecular weight of 330.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzenecarboximidate is sourced from PubChem (CID 177427763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).